[2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

C30H18Cl2F3NO5 — CID 143870784

About [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

[2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 143870784) has the molecular formula C30H18Cl2F3NO5 and a molecular weight of 600.38 g/mol. Its IUPAC name is [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

• Compound Name: [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
• PubChem CID: 143870784
• Molecular Formula: C30H18Cl2F3NO5
• Molecular Weight: 600.38 g/mol
• Exact Mass: 599.05
• IUPAC Name: [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
• SMILES: CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(N(C)c3ccc(C(F)(F)F)cc3)cc1O2
• InChI: InChI=1S/C30H18Cl2F3NO5/c1-15(37)39-27-14-26-21(12-23(27)32)29(19-6-4-3-5-18(19)28(38)41-29)20-11-22(31)24(13-25(20)40-26)36(2)17-9-7-16(8-10-17)30(33,34)35/h3-14H,1-2H3
• InChIKey: XOCJMEJVZVWEDD-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.38
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The IUPAC name of [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 143870784) is [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

What is the SMILES notation for [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The canonical SMILES for [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(N(C)c3ccc(C(F)(F)F)cc3)cc1O2.

What is the InChIKey of [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The InChIKey is XOCJMEJVZVWEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Cl2F3NO5/c1-15(37)39-27-14-26-21(12-23(27)32)29(19-6-4-3-5-18(19)28(38)41-29)20-11-22(31)24(13-25(20)40-26)36(2)17-9-7-16(8-10-17)30(33,34)35/h3-14H,1-2H3.

What are the key properties of [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

[2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 600.38 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 143870784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).